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- ChemComp-6EW: N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EW
NameName: N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C23H27F3N2O4S / Number of atoms: 60 / Formula weight: 484.532 / Formal charge: 0
Others

5ixk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IXK
History
Create componentMar 24, 2016
Initial releaseJun 15, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(c1ccc(c(c1)C)C)(N(c2ccc3c(c2)OCC(C)(C)C(N3CC)=O)CC(F)(F)F)=O
CACTVS 3.385CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
OpenEye OEToolkits 2.0.4CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
OpenEye OEToolkits 2.0.4CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

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InChI

InChI 1.03InChI=1S/C23H27F3N2O4S/c1-6-27-19-10-8-17(12-20(19)32-14-22(4,5)21(27)29)28(13-23(24,25)26)33(30,31)18-9-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3

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InChIKey

InChI 1.03NWOKNZFZDJIXMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.4~{N}-(5-ethyl-3,3-dimethyl-4-oxidanylidene-2~{H}-1,5-benzoxazepin-8-yl)-3,4-dimethyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5ixk:
RORgamma in complex with inverse agonist BIO399.

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